#6483. Construction and derivation of a series of skeletal chemical mechanisms for n-alkanes with uniform and decoupling structure based on reaction rate rules

October 2026publication date
Proposal available till 10-05-2025
4 total number of authors per manuscript0 $

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Journal’s subject area:
Physics and Astronomy (all);
Chemical Engineering (all);
Chemistry (all);
Energy Engineering and Power Technology;
Fuel Technology;
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Abstract:
A reliable reduced chemical model is crucial for the design and optimization of advanced combustion systems. At present, reduced mechanisms are usually obtained by directly reducing detailed mechanisms. Due to the limitations of computational methods and measurement techniques, the construction of detailed mechanisms for high-carbon fuels is still challenging, which hinders the development of the reduced mechanism for practical transportation fuels. To solve this problem, a systematic method is proposed in this work. The method includes two aspects. One is the construction of a skeletal mechanism for the reference fuel by integrating decoupling methodology, reaction class-based global sensitivity analysis method, and genetic algorithm. The other one is that a set of skeletal mechanisms with a uniform structure is extrapolated from the skeletal mechanism of the reference fuel through the reaction rate rules. In the present method, only the detailed mechanism of the reference fuel is required to construct a set of skeletal mechanisms for the fuels with a similar molecular structure but different size as that of the reference fuel. The performance of the present method is evaluated by building a set of skeletal mechanisms for normal alkanes of C5–C20 in this work. Based on extensive validations under wide operating conditions, satisfactory predictions are achieved by the skeletal mechanisms for n-alkanes, which illustrates the potential of the present method for the applications of other fuels.
Keywords:
Decoupling methodology; Normal alkane; Reaction rate rule; Skeletal chemical mechanism; Uniform molecular structure

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